High-Throughput Screening of Strong Electron–Phonon Couplings in Ternary Metal Diborides
High-Throughput Screening of Strong Electron–Phonon Couplings in Ternary Metal Diborides
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三元金属二硼化物中强电子-声子耦合的高通量筛选
DOI：
10.1021/acs.inorgchem.2c02829
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发表时间：
2022
影响因子：
4.6
通讯作者：
Kai-Ming Ho
中科院分区：
文献类型：
--
作者：
Renhai Wang;Yang Sun;Feng Zhang;Feng Zheng;Yimei Fang;Shunqing Wu;Huafeng Dong;Cai-Zhuang Wang;Vladimir Antropov;Kai-Ming Ho
我们进行了高通量筛选声子介导的超导电性在三元金属二硼化物结构与碱金属，碱土金属和过渡金属。我们发现了17个基态和78个低能亚稳相。从快速计算的区域中心的电子-声子耦合，43个化合物显示出电子-声子耦合强度高于MgB 2。确定了能量稳定性与电子-声子耦合强度之间的关系。我们建议分两个阶段，即，Li_3ZrB_8和Ca_3YB_8的超导性能，它们具有较好的能量稳定性和超导临界温度。
We perform a high-throughput screening on phonon-mediated superconductivity in a ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast calculations of zone-center electron–phonon coupling, 43 compounds are revealed to show electron–phonon coupling strength higher than that of MgB2. An anticorrelation between the energetic stability and electron–phonon coupling strength is identified. We suggest two phases, i.e., Li3ZrB8and Ca3YB8, to be synthesized, which show reasonable energetic stability and superconducting critical temperature.